ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate

C27H25ClF4N2O4 — CID 68696028

IUPACethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(Cl)cc1C(=O)N(CCc1ccc(F)cc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H25ClF4N2O4/c1-2-37-25(35)16-33-24-12-7-20(28)15-23(24)26(36)34(14-13-18-3-8-21(29)9-4-18)17-19-5-10-22(11-6-19)38-27(30,31)32/h3-12,15,33H,2,13-14,16-17H2,1H3
InChIKeyCLLOIEZOPPIWMM-UHFFFAOYSA-N
MW552.95 g/mol
LogP6.24
Rot. Bonds11

About ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate

ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate (PubChem CID 68696028) has the molecular formula C27H25ClF4N2O4 and a molecular weight of 552.95 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate
PubChem CID68696028
Molecular FormulaC27H25ClF4N2O4
Molecular Weight552.95 g/mol
Exact Mass552.14
IUPAC Nameethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(Cl)cc1C(=O)N(CCc1ccc(F)cc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H25ClF4N2O4/c1-2-37-25(35)16-33-24-12-7-20(28)15-23(24)26(36)34(14-13-18-3-8-21(29)9-4-18)17-19-5-10-22(11-6-19)38-27(30,31)32/h3-12,15,33H,2,13-14,16-17H2,1H3
InChIKeyCLLOIEZOPPIWMM-UHFFFAOYSA-N
XLogP6.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate with MolForge

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Related Compounds

5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87542775
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzamide
CID 68699722
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)benzamide
CID 68702574
5-chloro-2-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]benzamide
CID 87542288
5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68696423
5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542931
5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68699676
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide
CID 68701100
ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
CID 62892305
N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide
CID 91043006
5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542922
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate (CID 68696028) is ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate is CCOC(=O)CNc1ccc(Cl)cc1C(=O)N(CCc1ccc(F)cc1)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate?
The InChIKey is CLLOIEZOPPIWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N2O4/c1-2-37-25(35)16-33-24-12-7-20(28)15-23(24)26(36)34(14-13-18-3-8-21(29)9-4-18)17-19-5-10-22(11-6-19)38-27(30,31)32/h3-12,15,33H,2,13-14,16-17H2,1H3.
What are the key properties of ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate?
ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate has a molecular weight of 552.95 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate is sourced from PubChem (CID 68696028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).